2-[4-methyl-2-(3-methylpiperidin-1-yl)-1,3-thiazol-5-yl]acetonitrile

C12H17N3S — CID 82427908

IUPAC2-[4-methyl-2-(3-methylpiperidin-1-yl)-1,3-thiazol-5-yl]acetonitrile
SMILESCc1nc(N2CCCC(C)C2)sc1CC#N
InChIInChI=1S/C12H17N3S/c1-9-4-3-7-15(8-9)12-14-10(2)11(16-12)5-6-13/h9H,3-5,7-8H2,1-2H3
InChIKeyPBZZXFJIGKBHRW-UHFFFAOYSA-N
MW235.36 g/mol
LogP2.75
Rot. Bonds2

About 2-[4-methyl-2-(3-methylpiperidin-1-yl)-1,3-thiazol-5-yl]acetonitrile

2-[4-methyl-2-(3-methylpiperidin-1-yl)-1,3-thiazol-5-yl]acetonitrile (PubChem CID 82427908) has the molecular formula C12H17N3S and a molecular weight of 235.36 g/mol. Its IUPAC name is 2-[4-methyl-2-(3-methylpiperidin-1-yl)-1,3-thiazol-5-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-methyl-2-(3-methylpiperidin-1-yl)-1,3-thiazol-5-yl]acetonitrile
PubChem CID82427908
Molecular FormulaC12H17N3S
Molecular Weight235.36 g/mol
Exact Mass235.11
IUPAC Name2-[4-methyl-2-(3-methylpiperidin-1-yl)-1,3-thiazol-5-yl]acetonitrile
SMILESCc1nc(N2CCCC(C)C2)sc1CC#N
InChIInChI=1S/C12H17N3S/c1-9-4-3-7-15(8-9)12-14-10(2)11(16-12)5-6-13/h9H,3-5,7-8H2,1-2H3
InChIKeyPBZZXFJIGKBHRW-UHFFFAOYSA-N
XLogP2.75
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.36
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-methyl-2-(3-methylpyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl]cyclopropanamine
CID 62768888
2-(3-methylpiperidin-1-yl)-4-propan-2-yl-1,3-thiazole-5-carbonitrile
CID 82435632
4-methyl-2-(3-methylpiperidin-1-yl)-1,3-thiazole-5-carbohydrazide
CID 82427919
ethyl 4-methyl-2-(3-methylpiperidin-1-yl)-1,3-thiazole-5-carboxylate
CID 60528785
N-[1-[4-methyl-2-(3-methylpiperidin-1-yl)-1,3-thiazol-5-yl]ethyl]propan-1-amine
CID 62750048
methyl 4-methyl-2-(3-methylpiperidin-1-yl)-1,3-thiazole-5-carboxylate
CID 78916486
2-(4-ethyl-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetonitrile
CID 82430941
2-[4-ethyl-2-(3-methylpiperidin-1-yl)-1,3-thiazol-5-yl]acetic acid
CID 82430991
N-[[2-(3-methylpiperidin-1-yl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]cyclopropanamine
CID 79395879
N-[[4-tert-butyl-2-(3-methylpiperidin-1-yl)-1,3-thiazol-5-yl]methyl]propan-2-amine
CID 62764654
2-[4-cyclopropyl-2-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-5-yl]acetonitrile
CID 82437647
2-[2-(3-methylpiperidin-1-yl)-4-propyl-1,3-thiazol-5-yl]acetic acid
CID 82433345

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-2-(3-methylpiperidin-1-yl)-1,3-thiazol-5-yl]acetonitrile?
The IUPAC name of 2-[4-methyl-2-(3-methylpiperidin-1-yl)-1,3-thiazol-5-yl]acetonitrile (CID 82427908) is 2-[4-methyl-2-(3-methylpiperidin-1-yl)-1,3-thiazol-5-yl]acetonitrile.
What is the SMILES notation for 2-[4-methyl-2-(3-methylpiperidin-1-yl)-1,3-thiazol-5-yl]acetonitrile?
The canonical SMILES for 2-[4-methyl-2-(3-methylpiperidin-1-yl)-1,3-thiazol-5-yl]acetonitrile is Cc1nc(N2CCCC(C)C2)sc1CC#N.
What is the InChIKey of 2-[4-methyl-2-(3-methylpiperidin-1-yl)-1,3-thiazol-5-yl]acetonitrile?
The InChIKey is PBZZXFJIGKBHRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3S/c1-9-4-3-7-15(8-9)12-14-10(2)11(16-12)5-6-13/h9H,3-5,7-8H2,1-2H3.
What are the key properties of 2-[4-methyl-2-(3-methylpiperidin-1-yl)-1,3-thiazol-5-yl]acetonitrile?
2-[4-methyl-2-(3-methylpiperidin-1-yl)-1,3-thiazol-5-yl]acetonitrile has a molecular weight of 235.36 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-2-(3-methylpiperidin-1-yl)-1,3-thiazol-5-yl]acetonitrile is sourced from PubChem (CID 82427908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).